Modelling of electron and hole trapping in oxides

Abstract

We critically review several examples of successful modelling of electron and hole trapping in metal oxides, which demonstrate a breadth of polaronic behaviour. The examples range from self-trapping in the perfect lattice to trapping by structural defects and impurities and illustrate the important phenomenon of charge localization. We present recent results in four different systems: nanoporous mayenite, amorphous SiO2, crystalline hafnia and MgO surfaces and interfaces. The complex nature of charge trapping and polaronic behaviour in these systems can go beyond traditional cases and illustrate the different challenges involved. © 2009 IOP Publishing Ltd.